#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/09/2220943.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2220943
loop_
_publ_author_name
'Ben Hlila, Soumaya'
'Zid, Mohamed Faouzi'
'Driss, Ahmed'
_publ_section_title
;
 La variété β-NaMoO₂(AsO₄)
;
_journal_coeditor_code           WM2218
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i11
_journal_paper_doi               10.1107/S1600536809002517
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'Na Mo O2 (As O4)'
_chemical_formula_moiety         'As Mo Na O6'
_chemical_formula_structural     'Na (Mo O2)(As O4)'
_chemical_formula_sum            'As Mo Na O6'
_chemical_formula_weight         289.85
_chemical_name_systematic
;
sodium dioxidomolybdenum(VI) arsenate(V)
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.147(2)
_cell_length_b                   6.597(2)
_cell_length_c                   7.420(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      12
_cell_volume                     496.7(2)
_computing_cell_refinement
;
CAD-4 EXPRESS (Duisenberg, 1992; Macíček & Yordanov, 1992)
;
_computing_data_collection
;
CAD-4 EXPRESS (Duisenberg, 1992; Macíček & Yordanov, 1992)
;
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1998)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1438
_diffrn_reflns_theta_full        26.95
_diffrn_reflns_theta_max         26.95
_diffrn_reflns_theta_min         3.40
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    9.286
_exptl_absorpt_correction_T_max  0.394
_exptl_absorpt_correction_T_min  0.186
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.876
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.692
_refine_ls_extinction_coef       0.0099(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         589
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0189
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0251P)²+0.2566P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0532
_reflns_number_gt                539
_reflns_number_total             589
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wm2218.cif
_cod_data_source_block           I
_cod_database_code               2220943
_cod_database_fobs_code          2220943
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo Mo1 0.32396(4) 0.2500 0.44866(5) 0.00991(16) Uani d S 1 . .
As As1 0.16109(5) 0.2500 1.03646(5) 0.00844(16) Uani d S 1 . .
Na Na1 0.5123(3) 0.0151(6) 0.8833(4) 0.0280(7) Uani d P 0.50 . .
O O1 0.6584(3) 0.2500 1.0056(5) 0.0213(8) Uani d S 1 . .
O O2 0.5243(3) 0.2500 0.3365(4) 0.0148(7) Uani d S 1 . .
O O3 0.3009(3) 0.2500 0.1573(4) 0.0120(6) Uani d S 1 . .
O O4 0.3898(3) 0.2500 0.6593(4) 0.0227(8) Uani d S 1 . .
O O5 0.1628(2) 0.0465(4) 0.8960(3) 0.0172(5) Uani d . 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Mo1 0.0098(2) 0.0112(2) 0.0087(2) 0.000 -0.00007(14) 0.000
As1 0.0085(2) 0.0086(3) 0.0082(2) 0.000 -0.00054(16) 0.000
Na1 0.0261(17) 0.0240(18) 0.0339(15) -0.0048(12) -0.0057(12) -0.0035(17)
O1 0.0145(17) 0.031(2) 0.0178(15) 0.000 -0.0009(13) 0.000
O2 0.0092(14) 0.0224(19) 0.0128(15) 0.000 -0.0022(13) 0.000
O3 0.0100(14) 0.0131(16) 0.0129(14) 0.000 -0.0022(12) 0.000
O4 0.0163(17) 0.039(2) 0.0124(14) 0.000 -0.0019(13) 0.000
O5 0.0231(13) 0.0128(11) 0.0158(10) -0.0016(10) -0.0028(9) -0.0042(10)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
3 1 4
0 3 3
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O4 Mo1 O1 . 6_557 101.71(16) ?
O4 Mo1 O5 . 2_554 98.82(7) ?
O1 Mo1 O5 6_557 2_554 96.00(7) ?
O4 Mo1 O5 . 7_665 98.82(7) ?
O1 Mo1 O5 6_557 7_665 96.00(7) ?
O5 Mo1 O5 2_554 7_665 156.15(12) ?
O4 Mo1 O3 . . 163.05(14) ?
O1 Mo1 O3 6_557 . 95.24(14) ?
O5 Mo1 O3 2_554 . 79.22(6) ?
O5 Mo1 O3 7_665 . 79.22(6) ?
O4 Mo1 O2 . . 89.12(14) ?
O1 Mo1 O2 6_557 . 169.17(14) ?
O5 Mo1 O2 2_554 . 82.17(7) ?
O5 Mo1 O2 7_665 . 82.17(7) ?
O3 Mo1 O2 . . 73.93(12) ?
O2 As1 O3 6_557 1_556 113.51(16) ?
O2 As1 O5 6_557 . 110.67(10) ?
O3 As1 O5 1_556 . 108.60(10) ?
O2 As1 O5 6_557 8_565 110.67(10) ?
O3 As1 O5 1_556 8_565 108.60(10) ?
O5 As1 O5 . 8_565 104.37(16) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mo1 O4 . 1.700(3) y
Mo1 O1 6_557 1.714(3) y
Mo1 O5 2_554 1.999(3) y
Mo1 O5 7_665 1.999(3) y
Mo1 O3 . 2.174(3) y
Mo1 O2 . 2.197(3) y
As1 O2 6_557 1.678(3) y
As1 O3 1_556 1.678(3) y
As1 O5 . 1.700(2) y
As1 O5 8_565 1.700(2) y
Na1 O1 . 2.329(4) y
Na1 O2 5_656 2.420(4) y
Na1 O5 6_657 2.583(4) y
Na1 O4 . 2.590(4) y
Na1 O1 5_657 2.595(4) y
Na1 O3 5_656 2.597(4) y
